2-[4-(hydroxymethyl)oxan-4-yl]-7-(2-methoxyphenyl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase编号: 531548
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: c12nc([nH]c1CC(c1c(OC)cccc1)CNC2=O)C1(CO)CCOCC1
• Canonical SMILES: OCC1(CCOCC1)c1nc2c([nH]1)CC(CNC2=O)c1ccccc1OC
• InChI: InChI=1S/C20H25N3O4/c1-26-16-5-3-2-4-14(16)13-10-15-17(18(25)21-11-13)23-19(22-15)20(12-24)6-8-27-9-7-20/h2-5,13,24H,6-12H2,1H3,(H,21,25)(H,22,23)
• InChIKey: BAPUADDUAHMYKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(hydroxymethyl)oxan-4-yl]-7-(2-methoxyphenyl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 2-[4-(hydroxymethyl)oxan-4-yl]-7-(2-methoxyphenyl)-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 2-[4-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]-7-(2-methoxyphenyl)-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 9.873124
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.7097451
• LogD (pH = 7.4): 0.7224521
• Log P: 0.72391254
• 摩尔折射率: 101.0549 cm^3
• 极化性: 38.40316 Å^3
• 极化表面积: 96.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.48
• LOG S: -2.81
• 极化表面积: 96.47 Å^2
• 可自由旋转的化学键: 4